82 lines
2.0 KiB
C++
82 lines
2.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMPUTE_CLASS
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ComputeStyle(coord/atom,ComputeCoordAtom)
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#else
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#ifndef LMP_COMPUTE_COORD_ATOM_H
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#define LMP_COMPUTE_COORD_ATOM_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeCoordAtom : public Compute {
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public:
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ComputeCoordAtom(class LAMMPS *, int, char **);
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~ComputeCoordAtom();
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void init();
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void init_list(int, class NeighList *);
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void compute_peratom();
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int pack_forward_comm(int, int *, double *, int, int *);
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void unpack_forward_comm(int, int, double *);
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double memory_usage();
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enum {NONE,CUTOFF,ORIENT};
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private:
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int nmax,ncol;
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double cutsq;
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class NeighList *list;
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int *typelo,*typehi;
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double *cvec;
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double **carray;
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class ComputeOrientOrderAtom *c_orientorder;
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char *id_orientorder;
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double threshold;
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double **normv;
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int cstyle,nqlist,l;
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Compute coord/atom requires a pair style be defined
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Self-explantory.
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E: Compute coord/atom cutoff is longer than pairwise cutoff
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Cannot compute coordination at distances longer than the pair cutoff,
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since those atoms are not in the neighbor list.
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W: More than one compute coord/atom
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It is not efficient to use compute coord/atom more than once.
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*/
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